Thermodynamics of glycerol and diols valorisation via reactive systems of acetals synthesis

Verevkin, Sergey P.; Konnova, Maria E.; Zherikova, Kseniya V.; Пимерзин, А. А.

doi:10.1016/j.fluid.2020.112503

Cited by 6 publications

(7 citation statements)

References 42 publications

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“…Table 7 GAVs ) and trans-4,6-dimethyl-1,3dioxane (42.5 AE 0.6 kJ mol À1 ) have been measured just recently. 75 Since vaporization enthalpies of both isomers are indistinguishable within the boundaries of their experimental uncertainties, we used vaporization enthalpy of trans-4,6dimethyl-1,3-dioxane (42.5 AE 0.6 kJ mol À1 ) for thermochemical calculations along this manuscript.…”

Section: 34mentioning

confidence: 99%

Error or exemption to the rule? Development of a diagnostic check for thermochemistry of metal–organic compounds

Zherikova

Verevkin

2020

RSC Adv.

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Section: 34mentioning

confidence: 99%

Error or exemption to the rule? Development of a diagnostic check for thermochemistry of metal–organic compounds

Zherikova

Verevkin

2020

RSC Adv.

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“…In a number of our recent studies [36], we have shown that the G4 method is capable of providing reliable gas phase enthalpies of formation ∆ f H o m (g, 298.15 K) using the atomisation procedure [26]. Therefore, in the current study, the H 298 enthalpies of the most stable conformers of EGM and EGD were calculated using the G4 method and converted to the theoretical values using the atomisation procedure (see Table 9 9, column 2).…”

Section: Standard Molar Enthalpies Of Formation In the Gas Phasementioning

confidence: 97%

Platform Chemicals from Ethylene Glycol and Isobutene: Thermodynamics “Pays” for Biomass Valorisation and Acquires “Cashback”

Verevkin

Zhabina

2023

Chemistry

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Ethylene glycol (EG) produced from biomass is a promising candidate for several new applications. In this paper, EG derivatives such as mono- and di-tert-butyl ethers are considered. However, accurate thermodynamic data are essential to optimise the technology of the direct tert-butyl ether EG synthesis reaction or reverse process isobutene release. The aim of this work is to measure the vapour pressures and combustion energies for these ethers and determine the vaporisation enthalpies and enthalpies of formation from these measurements. Methods based on the First and Second Law of Thermodynamics were combined to discover the reliable thermodynamics of ether synthesis reactions. The thermochemical data for ethylene glycol tert-butyl ethers were validated using structure–property correlations and quantum chemical calculations. The literature results of the equilibrium study of alkylation of EG with isobutene were evaluated and the thermodynamic functions of ethylene glycol tert-butyl ethers were derived. The energetics of alkylation determined according to the “First Law” and the “Second Law” methods agree very well. Some interesting aspects related to the entropy of ethylene glycol tert-butyl ethers were also revealed and discussed.

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“…Further collective sources have been used to complement—and compare—the experimental data [ 8 , 14 , 15 , 23 , 24 , 25 , 26 , 27 , 28 , 29 , 30 ]. In addition, vapour-pressure data have been published specifically for various saturated and unsaturated hydrocarbons [ 31 , 32 , 33 , 34 , 35 , 36 , 37 , 38 , 39 , 40 , 41 , 42 , 43 , 44 , 45 , 46 , 47 , 48 , 49 , 50 , 51 , 52 ], alcohols [ 53 , 54 , 55 , 56 , 57 , 58 ], phenols [ 59 , 60 ], alkyl- and arylethers [ 61 , 62 , 63 , 64 ], acetals [ 65 , 66 ], carboxylic acids [ 67 , 68 , 69 , 70 , 71 ], carboxylic halides […”

Section: Sources Of Vapor-pressure Datamentioning

confidence: 99%

Calculation of the Vapour Pressure of Organic Molecules by Means of a Group-Additivity Method and Their Resultant Gibbs Free Energy and Entropy of Vaporization at 298.15 K

Naef

Acree

2021

Molecules

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The calculation of the vapour pressure of organic molecules at 298.15 K is presented using a commonly applicable computer algorithm based on the group-additivity method. The basic principle of this method rests on the complete breakdown of the molecules into their constituting atoms, further characterized by their immediate neighbour atoms. The group contributions are calculated by means of a fast Gauss–Seidel fitting algorithm using the experimental data of 2036 molecules from literature. A ten-fold cross-validation procedure has been carried out to test the applicability of this method, which confirmed excellent quality for the prediction of the vapour pressure, expressed in log(pa), with a cross-validated correlation coefficient Q2 of 0.9938 and a standard deviation σ of 0.26. Based on these data, the molecules’ standard Gibbs free energy ΔG°vap has been calculated. Furthermore, using their enthalpies of vaporization, predicted by an analogous group-additivity approach published earlier, the standard entropy of vaporization ΔS°vap has been determined and compared with experimental data of 1129 molecules, exhibiting excellent conformance with a correlation coefficient R2 of 0.9598, a standard error σ of 8.14 J/mol/ K and a medium absolute deviation of 4.68%.

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Thermodynamics of glycerol and diols valorisation via reactive systems of acetals synthesis

Cited by 6 publications

References 42 publications

Error or exemption to the rule? Development of a diagnostic check for thermochemistry of metal–organic compounds

Error or exemption to the rule? Development of a diagnostic check for thermochemistry of metal–organic compounds

Platform Chemicals from Ethylene Glycol and Isobutene: Thermodynamics “Pays” for Biomass Valorisation and Acquires “Cashback”

Calculation of the Vapour Pressure of Organic Molecules by Means of a Group-Additivity Method and Their Resultant Gibbs Free Energy and Entropy of Vaporization at 298.15 K

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